GENERAL INFO

Title: 000265881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H4BrClN2S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1173.34627901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4454 -0.5502 -0.0532 0.7099

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2904 -84.2943 -82.1314 -8.8754 -1.0607 0.3850

JOB |

Energies

Energy Value Units
SCF Done: -1173.34626636 Eh
Zero-point correction 0.083009 Eh
Thermal correction to Energy 0.093380 Eh
Thermal correction to Enthalpy 0.094324 Eh
Thermal correction to Gibbs Free Energy 0.044817 Eh
Sum of electronic and zero-point Energies -1173.263257 Eh
Sum of electronic and thermal Energies -1173.252886 Eh
Sum of electronic and thermal Enthalpies -1173.251942 Eh
Sum of electronic and thermal Free Energies -1173.301449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4402 0.5568 0.0084 0.7098

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8262 -84.1593 -82.2182 -9.3832 -0.0282 0.0089

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